(R)-2-Benzamido-2-phenylacetic acid - ≥97% , CAS No.10419-67-7

CAS: 10419-67-7 Cat. No.: B709993 Molecular Weight: 255.27 EC Number: 691-541-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC=CC=C2
• IUPAC Name: (2R)-2-benzamido-2-phenylacetic acid
• InChIKey: ACDLFRQZDTZESK-CYBMUJFWSA-N
• INCHI: 1S/C15H13NO3/c17-14(12-9-5-2-6-10-12)16-13(15(18)19)11-7-3-1-4-8-11/h1-10,13H,(H,16,17)(H,18,19)/t13-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)C2=CC=CC=C2
• Molecular Weight: 255.27
• Reaxy-Rn: 749601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=749601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: N-acyl-alpha amino acids Hippuric acids Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 255.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 317.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1